Papers:
Molecular Modeling of Proton Conduction in Polymer Electrolyte Membranes of Nafion® Type
Molecular mechanisms of proton conduction in polymer electrolyte membranes are addressed by ab initio molecular dynamics calculations, utilizing the VASP program, on the model system trifluoromethane sulfonic acid monohydrate solid. After establishing that the experimental [...]
Development of Thermodynamic Methods for the study of Nanopores
A statistical mechanical formalism is presented for the calculation of the thermodynamic properties of the water in nanopores of polymer electrolytes, with particular emphasis on the polarization. We describe a method that exploits the variational [...]
DNA Translocation Across Protein Channels: How does a polymer worm through a hole?
Conformational entropy of a polymer is reduced when the polymer confronts a narrow path. The reduction in entropy and the consequent free energy barriers control the polymer's translocation through narrow channels. Recent results on our [...]
Water Conduction Through Carbon Nanotubes
In molecular dynamics simulations we found that water can form hydrogen-bonded water chains in the interior of carbon nanotubes. Water penetration is sensitive to details of thermodynamic conditions and interaction potentials, resulting in sharp, first-order [...]
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology
Published: April 22, 2002
Industry sectors: Advanced Materials & Manufacturing | Personal & Home Care, Food & Agriculture
Topic: Personal & Home Care, Food & Agriculture
ISBN: 0-9708275-6-3